[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-(3-fluorophenoxy)piperidin-1-yl]methanone

C23H28FN5O2 — CID 166083933

IUPAC[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-(3-fluorophenoxy)piperidin-1-yl]methanone
SMILESO=C(N1CCC(Oc2cccc(F)c2)CC1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1
InChIInChI=1S/C23H28FN5O2/c24-17-2-1-3-20(10-17)31-19-6-8-27(9-7-19)22(30)28-13-23(14-28)11-18(12-23)29-15-25-21(26-29)16-4-5-16/h1-3,10,15-16,18-19H,4-9,11-14H2
InChIKeyVGQUZFZZQYNMIZ-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.59
Rot. Bonds4

About [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-(3-fluorophenoxy)piperidin-1-yl]methanone

[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-(3-fluorophenoxy)piperidin-1-yl]methanone (PubChem CID 166083933) has the molecular formula C23H28FN5O2 and a molecular weight of 425.51 g/mol. Its IUPAC name is [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-(3-fluorophenoxy)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-(3-fluorophenoxy)piperidin-1-yl]methanone
PubChem CID166083933
Molecular FormulaC23H28FN5O2
Molecular Weight425.51 g/mol
Exact Mass425.22
IUPAC Name[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-(3-fluorophenoxy)piperidin-1-yl]methanone
SMILESO=C(N1CCC(Oc2cccc(F)c2)CC1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1
InChIInChI=1S/C23H28FN5O2/c24-17-2-1-3-20(10-17)31-19-6-8-27(9-7-19)22(30)28-13-23(14-28)11-18(12-23)29-15-25-21(26-29)16-4-5-16/h1-3,10,15-16,18-19H,4-9,11-14H2
InChIKeyVGQUZFZZQYNMIZ-UHFFFAOYSA-N
XLogP3.59
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-(3-fluorophenoxy)piperidin-1-yl]methanone with MolForge

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Related Compounds

4-(2-Fluorophenoxy)-1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one
CID 53526242
2-(4-Fluorophenoxy)-1-[4-(4-propyl-4H-1,2,4-triazol-3-YL)piperidin-1-YL]ethan-1-one
CID 53192588
3-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]-1-[3-(4-fluorophenoxy)propyl]piperidine
CID 53625709
1-{2-[4-(Cyclopropylmethyl)-4H-1,2,4-triazol-3-YL]piperidin-1-YL}-2-(4-fluorophenoxy)ethan-1-one
CID 87052166
1-{2-[4-(cyclopropylmethyl)-4H-1,2,4-triazol-3-yl]piperidino}-2-phenoxy-1-ethanone
CID 87052178
2-Phenoxy-1-(3-{[4-(propan-2-YL)-4H-1,2,4-triazol-3-YL]methyl}piperidin-1-YL)ethan-1-one
CID 124053299
1-acetyl-4-{3-[(3-fluorophenoxy)methyl]-1-propyl-1H-1,2,4-triazol-5-yl}piperidine
CID 129609778
[(3aR,6aS)-5-[4-(difluoromethoxy)-2-fluorophenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166083960
[(3aS,6aR)-5-(2,4,6-trifluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166084039
[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[[4-(trifluoromethoxy)phenyl]sulfanylamino]methyl]piperidin-1-yl]methanone
CID 166084048
[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[2-fluoro-4-(trifluoromethyl)phenoxy]azetidin-1-yl]methanone
CID 166084065
[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-(3,4-difluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166084119

Frequently Asked Questions

What is the IUPAC name of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-(3-fluorophenoxy)piperidin-1-yl]methanone?
The IUPAC name of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-(3-fluorophenoxy)piperidin-1-yl]methanone (CID 166083933) is [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-(3-fluorophenoxy)piperidin-1-yl]methanone.
What is the SMILES notation for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-(3-fluorophenoxy)piperidin-1-yl]methanone?
The canonical SMILES for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-(3-fluorophenoxy)piperidin-1-yl]methanone is O=C(N1CCC(Oc2cccc(F)c2)CC1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1.
What is the InChIKey of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-(3-fluorophenoxy)piperidin-1-yl]methanone?
The InChIKey is VGQUZFZZQYNMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O2/c24-17-2-1-3-20(10-17)31-19-6-8-27(9-7-19)22(30)28-13-23(14-28)11-18(12-23)29-15-25-21(26-29)16-4-5-16/h1-3,10,15-16,18-19H,4-9,11-14H2.
What are the key properties of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-(3-fluorophenoxy)piperidin-1-yl]methanone?
[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-(3-fluorophenoxy)piperidin-1-yl]methanone has a molecular weight of 425.51 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-(3-fluorophenoxy)piperidin-1-yl]methanone is sourced from PubChem (CID 166083933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).